7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one

C44H47N3O7 — CID 158998534

IUPAC7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one
SMILESCCN(CC)c1ccc(C=CC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1.CCN(CC)c1ccc2cc(C(=O)c3ccco3)c(=O)oc2c1
InChIInChI=1S/C26H30N2O3.C18H17NO4/c1-5-27(6-2)21-13-9-19(10-14-21)11-16-24(29)23-17-20-12-15-22(28(7-3)8-4)18-25(20)31-26(23)30;1-3-19(4-2)13-8-7-12-10-14(18(21)23-16(12)11-13)17(20)15-6-5-9-22-15/h9-18H,5-8H2,1-4H3;5-11H,3-4H2,1-2H3
InChIKeyJRAXVTOPESDAKQ-UHFFFAOYSA-N
MW729.87 g/mol
LogP8.84
Rot. Bonds14

About 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one

7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one (PubChem CID 158998534) has the molecular formula C44H47N3O7 and a molecular weight of 729.87 g/mol. Its IUPAC name is 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one
PubChem CID158998534
Molecular FormulaC44H47N3O7
Molecular Weight729.87 g/mol
Exact Mass729.34
IUPAC Name7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one
SMILESCCN(CC)c1ccc(C=CC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1.CCN(CC)c1ccc2cc(C(=O)c3ccco3)c(=O)oc2c1
InChIInChI=1S/C26H30N2O3.C18H17NO4/c1-5-27(6-2)21-13-9-19(10-14-21)11-16-24(29)23-17-20-12-15-22(28(7-3)8-4)18-25(20)31-26(23)30;1-3-19(4-2)13-8-7-12-10-14(18(21)23-16(12)11-13)17(20)15-6-5-9-22-15/h9-18H,5-8H2,1-4H3;5-11H,3-4H2,1-2H3
InChIKeyJRAXVTOPESDAKQ-UHFFFAOYSA-N
XLogP8.84
TPSA117.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.87
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
7-(diethylamino)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
CID 101475092
7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one
CID 154301300
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
(2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid
CID 132937563
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one (CID 158998534) is 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one is CCN(CC)c1ccc(C=CC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1.CCN(CC)c1ccc2cc(C(=O)c3ccco3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one?
The InChIKey is JRAXVTOPESDAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3.C18H17NO4/c1-5-27(6-2)21-13-9-19(10-14-21)11-16-24(29)23-17-20-12-15-22(28(7-3)8-4)18-25(20)31-26(23)30;1-3-19(4-2)13-8-7-12-10-14(18(21)23-16(12)11-13)17(20)15-6-5-9-22-15/h9-18H,5-8H2,1-4H3;5-11H,3-4H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one?
7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one has a molecular weight of 729.87 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one is sourced from PubChem (CID 158998534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).